ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate

C16H17F6NO2S — CID 123448819

IUPACethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H17F6NO2S/c1-2-25-14(24)9-26-11-5-6-23(8-11)13-4-3-10(15(17,18)19)7-12(13)16(20,21)22/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyASEIGMHGLVVYOI-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.60
Rot. Bonds5

About ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate

ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 123448819) has the molecular formula C16H17F6NO2S and a molecular weight of 401.37 g/mol. Its IUPAC name is ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID123448819
Molecular FormulaC16H17F6NO2S
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Nameethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H17F6NO2S/c1-2-25-14(24)9-26-11-5-6-23(8-11)13-4-3-10(15(17,18)19)7-12(13)16(20,21)22/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyASEIGMHGLVVYOI-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate (CID 123448819) is ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate is CCOC(=O)CSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ASEIGMHGLVVYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2S/c1-2-25-14(24)9-26-11-5-6-23(8-11)13-4-3-10(15(17,18)19)7-12(13)16(20,21)22/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate?
ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 401.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 123448819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).